[gmx-users] dipole moment of a charged peptide
dommert at icp.uni-stuttgart.de
Fri Apr 1 09:45:33 CEST 2011
On Thu, 2011-03-31 at 18:03 -0700, Sanku M wrote:
> I have a long-chain peptide which has a net charge of +5 . I was
> wondering whether the g_dipole will give any reasonable dipole moment
> for a molecule with a net charge. Is there any suggestion I should
> follow regarding calculation of dipole-moment of a charged molecule .
> I found that in the manual it is mentioned that 'For molecules with a
> net charge, the net charge is subtracted atcenter of mass of the
> molecule.'. I did not understand what it means. I am using
If you have a charged molecule the dipole moment is not unique, so you
have to choose a reference point and this can be done by subtracting the
net charge at this point. Write down the formula and rearange the terms
and you will clearly see, what I mean.
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Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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